17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C26H26ClN5O2 — CID 3412042

About 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 3412042) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

• Compound Name: 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• PubChem CID: 3412042
• Molecular Formula: C26H26ClN5O2
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.18
• IUPAC Name: 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• SMILES: CCOCCCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C26H26ClN5O2/c1-4-21-30-24-22(26(33)31(21)13-8-14-34-5-2)23-25(29-20-10-7-6-9-19(20)28-23)32(24)17-12-11-16(3)18(27)15-17/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3
• InChIKey: WWGMUGIQQCODKL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The IUPAC name of 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 3412042) is 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

What is the SMILES notation for 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The canonical SMILES for 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCOCCCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(Cl)c1.

What is the InChIKey of 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The InChIKey is WWGMUGIQQCODKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-4-21-30-24-22(26(33)31(21)13-8-14-34-5-2)23-25(29-20-10-7-6-9-19(20)28-23)32(24)17-12-11-16(3)18(27)15-17/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3.

What are the key properties of 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 475.98 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 3412042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).